1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea

C12H12N4O3S — CID 4628113

IUPAC1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H12N4O3S/c1-9-3-5-10(6-4-9)20(18,19)16-12(17)15-11-13-7-2-8-14-11/h2-8H,1H3,(H2,13,14,15,16,17)
InChIKeyPPBNDGITZVPVFE-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.30
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea

1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea (PubChem CID 4628113) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea
PubChem CID4628113
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H12N4O3S/c1-9-3-5-10(6-4-9)20(18,19)16-12(17)15-11-13-7-2-8-14-11/h2-8H,1H3,(H2,13,14,15,16,17)
InChIKeyPPBNDGITZVPVFE-UHFFFAOYSA-N
XLogP1.30
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea (CID 4628113) is 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea?
The InChIKey is PPBNDGITZVPVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-9-3-5-10(6-4-9)20(18,19)16-12(17)15-11-13-7-2-8-14-11/h2-8H,1H3,(H2,13,14,15,16,17).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea?
1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea has a molecular weight of 292.32 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-pyrimidin-2-ylurea is sourced from PubChem (CID 4628113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).